[Pw_forum] example25 and LDA+U forces
Kevin Chan
kchan at civet.berkeley.edu
Fri Jul 21 02:39:55 CEST 2006
Hello,
I am new to pwscf. I have been looking at example25, and I am confused
because the README does not seem to correspond to the reference output
files, or my results. For example, how does one conclude from
feo_user_ns.out that the result is an insulator? The "correction for
metals" energy term is larger in magnitude than say, feo_LDA.out. Also,
in feo_wannier.out, I don't see how the d occupations are close to 0 or 1.
My other question is, is the correct calculation of the forces in LDA+U
implemented?
Thank you for your assistance.
Kevin Chan
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